102932-26-3 (C22H23N5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=C(N=C2N)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)O

InChI

InChI=1S/C22H23N5O5/c1-30-18-11-14-13(10-15(18)28)20(23)25-22(24-14)27-8-6-26(7-9-27)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19,28H,6-9,12H2,1H3,(H2,23,24,25)

InChIKey

DSVHRYIETHRCFI-UHFFFAOYSA-N

Compound name

[4-(4-amino-6-hydroxy-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	438.177196	207.8
[M+Na]+	460.159138	213.2
[M-H]-	436.162644	212.6
[M+NH4]+	455.203743	208.7
[M+K]+	476.133078	209.8
[M+H-H2O]+	420.167180	194.1
[M+HCOO]-	482.168121	214.0
[M+CH3COO]-	496.183771	213.2
[M+Na-2H]-	458.144586	209.4
[M]+	437.16937142	204.9
[M]-	437.17046858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.177196

207.8

[M+Na]+

460.159138

213.2

[M-H]-

436.162644

212.6

[M+NH4]+

455.203743

208.7

[M+K]+

476.133078

209.8

[M+H-H2O]+

420.167180

194.1

[M+HCOO]-

482.168121

214.0

[M+CH3COO]-

496.183771

213.2

[M+Na-2H]-

458.144586

209.4

[M]+

437.16937142

204.9

[M]-

437.17046858

204.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

102932-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe